(3S,4R)-N,N-dimethyl-1-(naphthalene-2-carbonyl)-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 792441
• 分子式: C20H26N2O
• 平均质量: 310.43324
• 单一同位素质量: 310.20451346
• SMILES: N1(C(=O)c2cc3c(cc2)cccc3)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)C(=O)c1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C20H26N2O/c1-14(2)18-12-22(13-19(18)21(3)4)20(23)17-10-9-15-7-5-6-8-16(15)11-17/h5-11,14,18-19H,12-13H2,1-4H3/t18-,19+/m0/s1
• InChIKey: AKODMQJASOUDFN-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-1-(naphthalene-2-carbonyl)-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-isopropyl-N,N-dimethyl-1-(naphthalene-2-carbonyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-4-isopropyl-N,N-dimethyl-1-(2-naphthoyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.20488815
• LogD (pH = 7.4): 1.7653185
• Log P: 3.4384727
• 摩尔折射率: 95.5317 cm^3
• 极化性: 38.110363 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.76
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3