(3S,4R)-N,N-dimethyl-1-[4-(morpholine-4-carbonyl)benzoyl]-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 621045
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)c2ccc(C(=O)N3CCOCC3)cc2)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)c1ccc(cc1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C21H31N3O3/c1-15(2)18-13-24(14-19(18)22(3)4)21(26)17-7-5-16(6-8-17)20(25)23-9-11-27-12-10-23/h5-8,15,18-19H,9-14H2,1-4H3/t18-,19+/m0/s1
• InChIKey: LTFJLKUWUVDGJU-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7050967
• LogD (pH = 7.4): -0.14466627
• Log P: 1.5284879
• 摩尔折射率: 107.0278 cm^3
• 极化性: 40.697678 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.44
• LOG S: -2.86
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4