[(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(4-methylpyrimidine-5-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 541544
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: N1(C(=O)c2c(ncnc2)C)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1cncnc1C
• InChI: InChI=1S/C18H29N5O2/c1-14-17(8-19-13-20-14)18(25)23-10-15(16(11-23)12-24)9-22-5-3-4-21(2)6-7-22/h8,13,15-16,24H,3-7,9-12H2,1-2H3/t15-,16-/m1/s1
• InChIKey: ILCKNMOGAFJKFT-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(4-methylpyrimidine-5-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(4-methylpyrimidine-5-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(4-methyl-5-pyrimidinyl)carbonyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.176364
• LogD (pH = 7.4): -3.6137812
• Log P: -1.5595767
• 摩尔折射率: 98.9719 cm^3
• 极化性: 37.465256 Å^3
• 极化表面积: 72.8 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: 6
• 质子供体: 1
• Log P: -2.03
• LOG S: -1.31
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4