2-(4-chloro-2-{[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 833231
• 分子式: C18H27ClN2O3
• 平均质量: 354.87158
• 单一同位素质量: 354.17102041
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)C(C)C)Cc1c(OCC(=O)O)ccc(c1)Cl
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1C[C@H]([C@@H](C1)C(C)C)N(C)C)Cl
• InChI: InChI=1S/C18H27ClN2O3/c1-12(2)15-9-21(10-16(15)20(3)4)8-13-7-14(19)5-6-17(13)24-11-18(22)23/h5-7,12,15-16H,8-11H2,1-4H3,(H,22,23)/t15-,16+/m0/s1
• InChIKey: UGZAOGGWWCXCAR-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-{[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 4-chloro-2-{[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]methyl}phenoxyacetic acid
• 别名: (4-chloro-2-{[(3S*,4R*)-3-(dimethylamino)-4-isopropyl-1-pyrrolidinyl]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.1474018
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17574023
• LogD (pH = 7.4): 0.28278118
• Log P: 0.28138518
• 摩尔折射率: 96.105 cm^3
• 极化性: 37.802906 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.64
• LOG S: -6.11
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7