3-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 402245
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(C)C)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1cc2CCCCc2[nH]c1=O
• InChI: InChI=1S/C18H27N3O3/c1-20(2)8-13-9-21(10-14(13)11-22)18(24)15-7-12-5-3-4-6-16(12)19-17(15)23/h7,13-14,22H,3-6,8-11H2,1-2H3,(H,19,23)/t13-,14-/m1/s1
• InChIKey: PBURBHXECOEQEH-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 3-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
• 别名: 3-{[(3R*,4R*)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}-5,6,7,8-tetrahydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.971098
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.045753
• LogD (pH = 7.4): -2.562908
• Log P: -0.85724187
• 摩尔折射率: 95.0299 cm^3
• 极化性: 35.788826 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: -0.9
• LOG S: -2.17
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 4