8-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 748569
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)[C@H]1NC[C@@H](C1)O)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)C(=O)[C@H]1NC[C@@H](C1)O
• InChI: InChI=1S/C21H29N3O4/c1-28-17-4-2-3-15(9-17)13-24-14-21(11-19(24)26)5-7-23(8-6-21)20(27)18-10-16(25)12-22-18/h2-4,9,16,18,22,25H,5-8,10-14H2,1H3/t16-,18+/m1/s1
• InChIKey: YJLQCFPHNHJTTF-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(4R)-4-hydroxy-L-prolyl]-2-(3-methoxybenzyl)-2,8-diazaspiro[4.5]decan-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): -3.6937215
• LogD (pH = 7.4): -2.3322406
• Log P: -0.597653
• 摩尔折射率: 104.6347 cm^3
• 极化性: 41.023647 Å^3
• 极化表面积: 82.11 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: -0.29
• LOG S: -3.09
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4