[(3R,4R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 605103
• 分子式: C17H29FN6O
• 平均质量: 352.4501632
• 单一同位素质量: 352.2386878
• SMILES: n1c(N2C[C@H]([C@H](C2)CO)CN2CCN(CCC2)C)ncc(c1NC)F
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)c1ncc(c(n1)NC)F
• InChI: InChI=1S/C17H29FN6O/c1-19-16-15(18)8-20-17(21-16)24-10-13(14(11-24)12-25)9-23-5-3-4-22(2)6-7-23/h8,13-14,25H,3-7,9-12H2,1-2H3,(H,19,20,21)/t13-,14-/m1/s1
• InChIKey: XGWLWQCKBAONMG-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[5-fluoro-4-(methylamino)-2-pyrimidinyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.415041
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.7331767
• LogD (pH = 7.4): -2.0472307
• Log P: 0.007828123
• 摩尔折射率: 100.6069 cm^3
• 极化性: 36.66674 Å^3
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.43
• LOG S: -1.98
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 5