(3R,4S)-4-cyclopropyl-1-[4-(piperidine-1-carbonyl)pyridin-2-yl]pyrrolidin-3-amine

• ChemBase编号: 433578
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: N1(c2cc(C(=O)N3CCCCC3)ccn2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)c1nccc(c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C18H26N4O/c19-16-12-22(11-15(16)13-4-5-13)17-10-14(6-7-20-17)18(23)21-8-2-1-3-9-21/h6-7,10,13,15-16H,1-5,8-9,11-12,19H2/t15-,16+/m1/s1
• InChIKey: KYTOLPHZUMXIFC-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-[4-(piperidine-1-carbonyl)pyridin-2-yl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-[4-(piperidine-1-carbonyl)pyridin-2-yl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[4-(piperidin-1-ylcarbonyl)pyridin-2-yl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5099727
• LogD (pH = 7.4): -0.85488224
• Log P: 1.5048368
• 摩尔折射率: 91.9372 cm^3
• 极化性: 34.840275 Å^3
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.41
• LOG S: -1.84
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 3