1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 753095
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(=O)CN2CCOCC2)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)CN1CCOCC1
• InChI: InChI=1S/C19H29N3O3/c1-20(2)18-13-22(19(23)14-21-8-10-25-11-9-21)12-17(18)15-4-6-16(24-3)7-5-15/h4-7,17-18H,8-14H2,1-3H3/t17-,18+/m0/s1
• InChIKey: DPMZDCODPUAJMM-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]-2-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(morpholin-4-yl)ethanone
• 别名: (3S*,4R*)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(morpholin-4-ylacetyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.748729
• LogD (pH = 7.4): -0.62237936
• Log P: 0.5123645
• 摩尔折射率: 98.3231 cm^3
• 极化性: 38.439224 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.56
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5