N-[(2R,3R)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pentanamide

• ChemBase编号: 331439
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)OCc1cnccc1)NC(=O)CCCC
• Canonical SMILES: CCCCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1cccnc1)CCNCC2
• InChI: InChI=1S/C24H31N3O2/c1-2-3-10-21(28)27-22-19-8-4-5-9-20(19)24(11-14-25-15-12-24)23(22)29-17-18-7-6-13-26-16-18/h4-9,13,16,22-23,25H,2-3,10-12,14-15,17H2,1H3,(H,27,28)/t22-,23+/m1/s1
• InChIKey: VNUBCRNJVPWDPF-PKTZIBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.345813
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5494932
• LogD (pH = 7.4): 0.20989162
• Log P: 2.7298112
• 摩尔折射率: 114.0532 cm^3
• 极化性: 44.927814 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.67
• LOG S: -3.9
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 7