(3S,4R)-N,N-dimethyl-1-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-4-propylpyrrolidin-3-amine

• ChemBase编号: 580878
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: N1(C(=O)c2cnc(nc2)N2CCOCC2)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C18H29N5O2/c1-4-5-14-12-23(13-16(14)21(2)3)17(24)15-10-19-18(20-11-15)22-6-8-25-9-7-22/h10-11,14,16H,4-9,12-13H2,1-3H3/t14-,16-/m1/s1
• InChIKey: UNDDCPXXVQZIGV-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-1-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-1-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-4-propylpyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-1-{[2-(4-morpholinyl)-5-pyrimidinyl]carbonyl}-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.975091
• LogD (pH = 7.4): -0.4068867
• Log P: 1.2513646
• 摩尔折射率: 99.2473 cm^3
• 极化性: 37.231636 Å^3
• 极化表面积: 61.8 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: 0.49
• LOG S: -2.15
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5