(3S,5S)-5-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1-methylpyrrolidin-3-amine

• ChemBase编号: 612481
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: n1(c(ncc1)C1CCN(C(=O)[C@H]2N(C[C@H](C2)N)C)CC1)CC1CCC1
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)N1CCC(CC1)c1nccn1CC1CCC1)C
• InChI: InChI=1S/C19H31N5O/c1-22-13-16(20)11-17(22)19(25)23-8-5-15(6-9-23)18-21-7-10-24(18)12-14-3-2-4-14/h7,10,14-17H,2-6,8-9,11-13,20H2,1H3/t16-,17-/m0/s1
• InChIKey: OBVZTHHAHOJEJJ-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-5-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1-methylpyrrolidin-3-amine
• IUPAC传统名: (3S,5S)-5-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-1-methylpyrrolidin-3-amine
• 别名: (3S,5S)-5-({4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-1-methyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5734842
• LogD (pH = 7.4): -1.5876247
• Log P: 0.39485553
• 摩尔折射率: 98.5814 cm^3
• 极化性: 38.60066 Å^3
• 极化表面积: 67.39 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: 1
• Log P: 0.52
• LOG S: -2.16
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 4