(3S,4R)-N,N-dimethyl-1-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 388993
• 分子式: C22H37N3O2
• 平均质量: 375.54808
• 单一同位素质量: 375.28857744
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cc(OCCN2CCOCC2)ccc1)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)Cc1cccc(c1)OCCN1CCOCC1)C
• InChI: InChI=1S/C22H37N3O2/c1-18(2)21-16-25(17-22(21)23(3)4)15-19-6-5-7-20(14-19)27-13-10-24-8-11-26-12-9-24/h5-7,14,18,21-22H,8-13,15-17H2,1-4H3/t21-,22+/m0/s1
• InChIKey: FADNPZTYSMRDJI-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-1-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-isopropyl-N,N-dimethyl-1-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-4-isopropyl-N,N-dimethyl-1-{3-[2-(4-morpholinyl)ethoxy]benzyl}-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3509226
• LogD (pH = 7.4): 0.13586856
• Log P: 2.734873
• 摩尔折射率: 112.3092 cm^3
• 极化性: 44.296814 Å^3
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.09
• LOG S: -2.71
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 8