(4aS,8aR)-6-{2-[cyclopentyl(methyl)amino]acetyl}-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 720799
• 分子式: C19H34N4O2
• 平均质量: 350.49886
• 单一同位素质量: 350.26817635
• SMILES: N1([C@H]2[C@H](CN(C(=O)CN(C3CCCC3)C)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CN(C1CCCC1)C
• InChI: InChI=1S/C19H34N4O2/c1-20-10-12-23-17-9-11-22(13-15(17)7-8-18(23)24)19(25)14-21(2)16-5-3-4-6-16/h15-17,20H,3-14H2,1-2H3/t15-,17+/m0/s1
• InChIKey: ILKRDOXYURQRBH-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-{2-[cyclopentyl(methyl)amino]acetyl}-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-{2-[cyclopentyl(methyl)amino]acetyl}-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(N-cyclopentyl-N-methylglycyl)-1-[2-(methylamino)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.2062025
• LogD (pH = 7.4): -3.3986247
• Log P: -0.17587395
• 摩尔折射率: 99.1883 cm^3
• 极化性: 39.00971 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.58
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6