9-[(2R,4S)-4-hydroxypyrrolidine-2-carbonyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 383882
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)[C@@H]1NC[C@H](C1)O)CC2)CCc1ncccc1
• Canonical SMILES: O[C@@H]1CN[C@H](C1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C21H30N4O3/c26-17-13-18(23-14-17)20(28)24-11-7-21(8-12-24)6-4-19(27)25(15-21)10-5-16-3-1-2-9-22-16/h1-3,9,17-18,23,26H,4-8,10-15H2/t17-,18+/m0/s1
• InChIKey: BDJNYRXDFSOPBR-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2R,4S)-4-hydroxypyrrolidine-2-carbonyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2R,4S)-4-hydroxypyrrolidine-2-carbonyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(4S)-4-hydroxy-D-prolyl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 14.826189
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.034642
• LogD (pH = 7.4): -2.629773
• Log P: -0.89460087
• 摩尔折射率: 104.7928 cm^3
• 极化性: 41.287056 Å^3
• 极化表面积: 85.77 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: 5
• 质子供体: 2
• Log P: -0.93
• LOG S: -1.23
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 4