3-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]propan-1-ol

• ChemBase编号: 650843
• 分子式: C16H26N2O
• 平均质量: 262.39044
• 单一同位素质量: 262.20451346
• SMILES: [C@@H]1([C@@H](CN(C1)CCCO)N(C)C)c1ccc(cc1)C
• Canonical SMILES: OCCCN1C[C@H]([C@@H](C1)c1ccc(cc1)C)N(C)C
• InChI: InChI=1S/C16H26N2O/c1-13-5-7-14(8-6-13)15-11-18(9-4-10-19)12-16(15)17(2)3/h5-8,15-16,19H,4,9-12H2,1-3H3/t15-,16+/m0/s1
• InChIKey: PKIZAOASAAXPBA-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]propan-1-ol
• IUPAC传统名: 3-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]propan-1-ol
• 别名: 3-[(3S*,4R*)-3-(dimethylamino)-4-(4-methylphenyl)-1-pyrrolidinyl]-1-propanol

理论计算性质

JChem

• Acid pKa: 15.933372
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0746076
• LogD (pH = 7.4): -0.62403184
• Log P: 1.6534225
• 摩尔折射率: 81.2841 cm^3
• 极化性: 31.555382 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 1.06
• LOG S: -1.01
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5