N-[(3R,4S)-1-[(2-aminopyridin-3-yl)methyl]-4-cyclopropylpyrrolidin-3-yl]butane-1-sulfonamide

• ChemBase编号: 514117
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H](C2CC2)CN(C1)Cc1c(nccc1)N)CCCC
• Canonical SMILES: CCCCS(=O)(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1cccnc1N
• InChI: InChI=1S/C17H28N4O2S/c1-2-3-9-24(22,23)20-16-12-21(11-15(16)13-6-7-13)10-14-5-4-8-19-17(14)18/h4-5,8,13,15-16,20H,2-3,6-7,9-12H2,1H3,(H2,18,19)/t15-,16+/m1/s1
• InChIKey: PXZGIIPDDYXSJQ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(2-aminopyridin-3-yl)methyl]-4-cyclopropylpyrrolidin-3-yl]butane-1-sulfonamide
• IUPAC传统名: N-[(3R,4S)-1-[(2-aminopyridin-3-yl)methyl]-4-cyclopropylpyrrolidin-3-yl]butane-1-sulfonamide
• 别名: N-{(3R*,4S*)-1-[(2-amino-3-pyridinyl)methyl]-4-cyclopropyl-3-pyrrolidinyl}-1-butanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.256488
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.91220474
• LogD (pH = 7.4): 0.780527
• Log P: 1.1508789
• 摩尔折射率: 96.7801 cm^3
• 极化性: 38.051746 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.59
• LOG S: -2.12
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 7