N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-1-[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]piperidin-4-amine

• ChemBase编号: 762491
• 分子式: C21H36N6O
• 平均质量: 388.55014
• 单一同位素质量: 388.2950598
• SMILES: n1c(nc(cc1N1CCC(N[C@@H]2[C@H](CN(C2)C)OC)CC1)C)N1CCCCC1
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC1CCN(CC1)c1cc(C)nc(n1)N1CCCCC1)C
• InChI: InChI=1S/C21H36N6O/c1-16-13-20(24-21(22-16)27-9-5-4-6-10-27)26-11-7-17(8-12-26)23-18-14-25(2)15-19(18)28-3/h13,17-19,23H,4-12,14-15H2,1-3H3/t18-,19-/m0/s1
• InChIKey: IQSKXMAPMVXWIR-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-1-[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]piperidin-4-amine
• IUPAC传统名: N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-1-[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]piperidin-4-amine
• 别名: N-[(3S*,4S*)-4-methoxy-1-methylpyrrolidin-3-yl]-1-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.2687602
• LogD (pH = 7.4): -0.37600714
• Log P: 2.0842395
• 摩尔折射率: 115.1629 cm^3
• 极化性: 43.600792 Å^3
• 极化表面积: 56.76 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: 1
• Log P: 2.47
• LOG S: -3.13
• 极化表面积: 56.76 Å^2
• 可自由旋转的化学键: 5