1-(1-ethyl-1H-1,2,4-triazol-3-yl)-3-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]urea

• ChemBase编号: 582407
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNC(=O)Nc2ncn(n2)CC)CC1
• Canonical SMILES: CCn1cnc(n1)NC(=O)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C15H21N5O/c1-2-20-9-17-13(19-20)18-14(21)16-8-10-7-11-3-4-12(10)15(11)5-6-15/h3-4,9-12H,2,5-8H2,1H3,(H2,16,18,19,21)/t10-,11-,12-/m1/s1
• InChIKey: SKKOVTXDDQFSPC-IJLUTSLNSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-1H-1,2,4-triazol-3-yl)-3-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]urea
• IUPAC传统名: 1-(1-ethyl-1,2,4-triazol-3-yl)-3-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]urea
• 别名: N-(1-ethyl-1H-1,2,4-triazol-3-yl)-N'-[(1R*,2S*,4S*)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmeth

理论计算性质

JChem

• Acid pKa: 11.68399
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4194663
• LogD (pH = 7.4): 1.4194452
• Log P: 1.4194666
• 摩尔折射率: 94.0436 cm^3
• 极化性: 30.04865 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.42
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4