1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 702405
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC)C(=O)CCc1c(ncs1)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)CCc1scnc1C
• InChI: InChI=1S/C20H27N3O2S/c1-14-19(26-13-21-14)9-10-20(24)23-11-17(18(12-23)22(2)3)15-5-7-16(25-4)8-6-15/h5-8,13,17-18H,9-12H2,1-4H3/t17-,18+/m0/s1
• InChIKey: NIIQPUFAIONNJS-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: (3S*,4R*)-4-(4-methoxyphenyl)-N,N-dimethyl-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.83727884
• LogD (pH = 7.4): 0.91378117
• Log P: 2.0408773
• 摩尔折射率: 104.8805 cm^3
• 极化性: 40.55129 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.59
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6