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

• ChemBase编号: 579409
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1(C(=O)c2c(C(=O)N3CCCCC3)nccn2)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)c1nccnc1C(=O)N1CCCCC1)C
• InChI: InChI=1S/C20H31N5O2/c1-14(2)15-12-25(13-16(15)23(3)4)20(27)18-17(21-8-9-22-18)19(26)24-10-6-5-7-11-24/h8-9,14-16H,5-7,10-13H2,1-4H3/t15-,16+/m0/s1
• InChIKey: IMBUDOUKHGUULD-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-1-[3-(piperidine-1-carbonyl)pyrazine-2-carbonyl]-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-isopropyl-N,N-dimethyl-1-[3-(piperidine-1-carbonyl)pyrazine-2-carbonyl]pyrrolidin-3-amine
• 别名: (3S*,4R*)-4-isopropyl-N,N-dimethyl-1-{[3-(1-piperidinylcarbonyl)-2-pyrazinyl]carbonyl}-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2998564
• LogD (pH = 7.4): -0.7394064
• Log P: 0.9337103
• 摩尔折射率: 105.0375 cm^3
• 极化性: 40.085926 Å^3
• 极化表面积: 69.64 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: 5
• 质子供体: 0
• Log P: -0.5
• LOG S: -2.81
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4