(3S,4S)-4-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}-1-(4-methoxybenzoyl)pyrrolidin-3-ol

• ChemBase编号: 631983
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: N1(C(=O)c2ccc(cc2)OC)C[C@H](N2CCC3(CC2)OCCO3)[C@H](C1)O
• Canonical SMILES: COc1ccc(cc1)C(=O)N1C[C@@H]([C@H](C1)O)N1CCC2(CC1)OCCO2
• InChI: InChI=1S/C19H26N2O5/c1-24-15-4-2-14(3-5-15)18(23)21-12-16(17(22)13-21)20-8-6-19(7-9-20)25-10-11-26-19/h2-5,16-17,22H,6-13H2,1H3/t16-,17-/m0/s1
• InChIKey: CXGBCJDIBGYYTD-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}-1-(4-methoxybenzoyl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}-1-(4-methoxybenzoyl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)-1-(4-methoxybenzoyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.165144
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2128016
• LogD (pH = 7.4): 0.51553446
• Log P: 1.0539091
• 摩尔折射率: 94.9736 cm^3
• 极化性: 37.326664 Å^3
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.33
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 2