(1R,2R,6S,7S)-4-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 616069
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: N1(C(=O)c2c(nc(N3CCN(CC3)C)nc2)C)C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C19H27N5O2/c1-12-13(9-20-19(21-12)23-7-5-22(2)6-8-23)18(25)24-10-14-15(11-24)17-4-3-16(14)26-17/h9,14-17H,3-8,10-11H2,1-2H3/t14-,15+,16+,17-
• InChIKey: KXVJTYREJREYRZ-ZYGGUILKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-{[4-methyl-2-(4-methyl-1-piperazinyl)-5-pyrimidinyl]carbonyl}-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.523902
• LogD (pH = 7.4): -0.054117426
• Log P: 0.14558204
• 摩尔折射率: 100.1256 cm^3
• 极化性: 37.550518 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.12
• LOG S: -3.22
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2