5-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile

• ChemBase编号: 765846
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: N1(C(=O)c2cnc(C#N)cc2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCN(CC1)C
• InChI: InChI=1S/C19H27N5O2/c1-22-5-2-6-23(8-7-22)11-16-12-24(13-17(16)14-25)19(26)15-3-4-18(9-20)21-10-15/h3-4,10,16-17,25H,2,5-8,11-14H2,1H3/t16-,17-/m1/s1
• InChIKey: QJPFEDZGDFHIGB-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile
• IUPAC传统名: 5-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile
• 别名: 5-({(3R*,4R*)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-pyrrolidinyl}carbonyl)-2-pyridinecarbonitrile

理论计算性质

JChem

• 极化性: 38.42431 Å^3
• 极化表面积: 83.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.417324
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.36488
• LogD (pH = 7.4): -2.8069005
• Log P: -0.74316245
• 摩尔折射率: 100.9088 cm^3

Provided by Chembridge

• 极化表面积: 83.7 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: -1.64
• LOG S: -1.98