(3R,4S)-4-cyclopropyl-1-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}pyrrolidin-3-amine

• ChemBase编号: 823732
• 分子式: C18H29N5
• 平均质量: 315.45636
• 单一同位素质量: 315.24229595
• SMILES: N1(C[C@H](C2CC2)[C@H](C1)N)c1ncc(CN2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(nc1)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C18H29N5/c1-21-6-8-22(9-7-21)11-14-2-5-18(20-10-14)23-12-16(15-3-4-15)17(19)13-23/h2,5,10,15-17H,3-4,6-9,11-13,19H2,1H3/t16-,17+/m1/s1
• InChIKey: VQVWBNAQAOUKBU-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.49934
• LogD (pH = 7.4): -2.0695124
• Log P: 1.1449946
• 摩尔折射率: 95.5162 cm^3
• 极化性: 36.910957 Å^3
• 极化表面积: 48.63 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: -0.44
• LOG S: -0.12
• 极化表面积: 48.63 Å^2
• 可自由旋转的化学键: 4