N-[(2R,3R)-2-(pyridin-3-ylmethoxy)-1'-(1,2,5-thiadiazole-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 466819
• 分子式: C25H27N5O3S
• 平均质量: 477.57858
• 单一同位素质量: 477.18346075
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)CC)OCc1cnccc1)CCN(C(=O)c1nsnc1)CC2
• Canonical SMILES: CCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1cccnc1)CCN(CC2)C(=O)c1cnsn1
• InChI: InChI=1S/C25H27N5O3S/c1-2-21(31)28-22-18-7-3-4-8-19(18)25(23(22)33-16-17-6-5-11-26-14-17)9-12-30(13-10-25)24(32)20-15-27-34-29-20/h3-8,11,14-15,22-23H,2,9-10,12-13,16H2,1H3,(H,28,31)/t22-,23+/m1/s1
• InChIKey: VMTHKPBEHGKJQL-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-(pyridin-3-ylmethoxy)-1'-(1,2,5-thiadiazole-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: N-[(2R,3R)-2-(pyridin-3-ylmethoxy)-1'-(1,2,5-thiadiazole-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: N-[(2R*,3R*)-2-(3-pyridinylmethoxy)-1'-(1,2,5-thiadiazol-3-ylcarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 12.457782
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0129452
• LogD (pH = 7.4): 2.072264
• Log P: 2.0730927
• 摩尔折射率: 129.4918 cm^3
• 极化性: 49.136223 Å^3
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.63
• LOG S: -5.04
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 5