8-[(3S,4S)-4-hydroxy-1-(3-phenylpropyl)pyrrolidin-3-yl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 846271
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C1(=O)N(CC2(O1)CCN([C@@H]1[C@H](CN(C1)CCCc1ccccc1)O)CC2)C
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCC2(CC1)OC(=O)N(C2)C)CCCc1ccccc1
• InChI: InChI=1S/C21H31N3O3/c1-22-16-21(27-20(22)26)9-12-24(13-10-21)18-14-23(15-19(18)25)11-5-8-17-6-3-2-4-7-17/h2-4,6-7,18-19,25H,5,8-16H2,1H3/t18-,19-/m0/s1
• InChIKey: SKSCYBIRSIELIU-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3S,4S)-4-hydroxy-1-(3-phenylpropyl)pyrrolidin-3-yl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(3S,4S)-4-hydroxy-1-(3-phenylpropyl)pyrrolidin-3-yl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(3S*,4S*)-4-hydroxy-1-(3-phenylpropyl)-3-pyrrolidinyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 14.185793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9276742
• LogD (pH = 7.4): -0.41229218
• Log P: 1.5496595
• 摩尔折射率: 104.906 cm^3
• 极化性: 41.263653 Å^3
• 极化表面积: 56.25 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: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.38
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5