[(3R,4R)-1-[6-(methoxymethyl)pyrimidin-4-yl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 331441
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: N1(c2cc(ncn2)COC)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: COCc1ncnc(c1)N1C[C@@H]([C@@H](C1)CN1CCCN(CC1)C)CO
• InChI: InChI=1S/C18H31N5O2/c1-21-4-3-5-22(7-6-21)9-15-10-23(11-16(15)12-24)18-8-17(13-25-2)19-14-20-18/h8,14-16,24H,3-7,9-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: JCENJCPLJDEAQL-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[6-(methoxymethyl)pyrimidin-4-yl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[6-(methoxymethyl)pyrimidin-4-yl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[6-(methoxymethyl)-4-pyrimidinyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.417404
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.975513
• LogD (pH = 7.4): -2.4196348
• Log P: -0.32918933
• 摩尔折射率: 101.2956 cm^3
• 极化性: 38.363113 Å^3
• 极化表面积: 64.96 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: 6
• 质子供体: 1
• Log P: -1.16
• LOG S: 0.25
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 6