N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-3-(1H-indol-3-yl)propanamide

• ChemBase编号: 618032
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)O)NC(=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(N[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H27N3O2/c28-21(10-9-16-15-26-20-8-4-2-5-17(16)20)27-22-18-6-1-3-7-19(18)24(23(22)29)11-13-25-14-12-24/h1-8,15,22-23,25-26,29H,9-14H2,(H,27,28)/t22-,23+/m1/s1
• InChIKey: YFXSDGUNBQNVHT-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-3-(1H-indol-3-yl)propanamide
• IUPAC传统名: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-3-(1H-indol-3-yl)propanamide
• 别名: N-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-3-(1H-indol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.417236
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): -0.8296606
• LogD (pH = 7.4): 0.104734346
• Log P: 2.3678813
• 摩尔折射率: 113.4268 cm^3
• 极化性: 45.460266 Å^3
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 4
• Log P: 2.93
• LOG S: -4.54
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 4