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

• ChemBase编号: 703491
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)[C@@H]1NC[C@H](C1)O)CC2)CCCc1ccccc1
• Canonical SMILES: O[C@@H]1CN[C@H](C1)C(=O)N1CCC2(CC1)CC(=O)N(C2)CCCc1ccccc1
• InChI: InChI=1S/C22H31N3O3/c26-18-13-19(23-15-18)21(28)24-11-8-22(9-12-24)14-20(27)25(16-22)10-4-7-17-5-2-1-3-6-17/h1-3,5-6,18-19,23,26H,4,7-16H2/t18-,19+/m0/s1
• InChIKey: XCSPWDWNOGTPKH-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2R,4S)-4-hydroxypyrrolidine-2-carbonyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(2R,4S)-4-hydroxypyrrolidine-2-carbonyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(4S)-4-hydroxy-D-prolyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.826189
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8028204
• LogD (pH = 7.4): -1.4413396
• Log P: 0.29324815
• 摩尔折射率: 107.5275 cm^3
• 极化性: 42.173088 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.67
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5