[(3R,4R)-1-[3-(dimethylamino)pyrazin-2-yl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 578632
• 分子式: C18H32N6O
• 平均质量: 348.48628
• 单一同位素质量: 348.26375967
• SMILES: N1(c2c(nccn2)N(C)C)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)c1nccnc1N(C)C
• InChI: InChI=1S/C18H32N6O/c1-21(2)17-18(20-6-5-19-17)24-12-15(16(13-24)14-25)11-23-8-4-7-22(3)9-10-23/h5-6,15-16,25H,4,7-14H2,1-3H3/t15-,16-/m1/s1
• InChIKey: HYEXQEYZOXMSPO-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[3-(dimethylamino)pyrazin-2-yl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[3-(dimethylamino)pyrazin-2-yl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[3-(dimethylamino)-2-pyrazinyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.417402
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.7241218
• LogD (pH = 7.4): -2.1703365
• Log P: -0.09577107
• 摩尔折射率: 104.0147 cm^3
• 极化性: 38.813007 Å^3
• 极化表面积: 58.97 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: 1
• Log P: 0.16
• LOG S: -0.87
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 5